(E)-1-(3',4'-Dimethoxyphenyl)but-1-ene

Details

• Internal ID: 132d8aa2-0e9d-40c5-a3b9-7b5e98c237f5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 4-[(E)-but-1-enyl]-1,2-dimethoxybenzene
• SMILES (Canonical): CCC=CC1=CC(=C(C=C1)OC)OC
• SMILES (Isomeric): CC/C=C/C1=CC(=C(C=C1)OC)OC
• InChI: InChI=1S/C12H16O2/c1-4-5-6-10-7-8-11(13-2)12(9-10)14-3/h5-9H,4H2,1-3H3/b6-5+
• InChI Key: BONZIDALUXBFRW-AATRIKPKSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₂
• Molecular Weight: 192.25 g/mol
• Exact Mass: 192.115029749 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• SCHEMBL4088341
• SCHEMBL4088345
• BONZIDALUXBFRW-AATRIKPKSA-N
• (e)-1-(3,4-dimethoxyphenyl)but-1-ene
• 4-(E-But-1-enyl)-1,2-dimethoxy benzene
• (E)-1-(3',4'-Dimethoxyphenyl)but-1-ene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9009	90.09%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7743	77.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9017	90.17%
OATP1B3 inhibitior	+	0.9718	97.18%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6572	65.72%
P-glycoprotein inhibitior	-	0.9690	96.90%
P-glycoprotein substrate	-	0.8867	88.67%
CYP3A4 substrate	-	0.6695	66.95%
CYP2C9 substrate	+	0.6061	60.61%
CYP2D6 substrate	+	0.3712	37.12%
CYP3A4 inhibition	-	0.8736	87.36%
CYP2C9 inhibition	-	0.9015	90.15%
CYP2C19 inhibition	-	0.5169	51.69%
CYP2D6 inhibition	-	0.8578	85.78%
CYP1A2 inhibition	+	0.6979	69.79%
CYP2C8 inhibition	+	0.4836	48.36%
CYP inhibitory promiscuity	+	0.7673	76.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7181	71.81%
Carcinogenicity (trinary)	Non-required	0.4781	47.81%
Eye corrosion	+	0.5755	57.55%
Eye irritation	+	0.9646	96.46%
Skin irritation	-	0.5724	57.24%
Skin corrosion	-	0.8752	87.52%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3793	37.93%
Micronuclear	-	0.8508	85.08%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.8077	80.77%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.7762	77.62%
Acute Oral Toxicity (c)	III	0.8930	89.30%
Estrogen receptor binding	-	0.5439	54.39%
Androgen receptor binding	-	0.5890	58.90%
Thyroid receptor binding	-	0.7514	75.14%
Glucocorticoid receptor binding	-	0.8056	80.56%
Aromatase binding	-	0.5992	59.92%
PPAR gamma	-	0.8607	86.07%
Honey bee toxicity	-	0.9283	92.83%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9135	91.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.55%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.90%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.94%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.57%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.25%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.99%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	81.92%	90.20%
CHEMBL4208	P20618	Proteasome component C5	81.37%	90.00%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	81.33%	92.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.94%	91.11%

Plants that contains it

• Zingiber montanum

Cross-Links

• PubChem: 11830275
• LOTUS: LTS0209190
• wikiData: Q104939336